mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
78 lines
2.3 KiB
Groff
78 lines
2.3 KiB
Groff
.\" Man page generated from reStructuredText.
|
|
.
|
|
.TH "FCI" "1" "Jan 16, 2019" "2.0" "Quantum Package"
|
|
.SH NAME
|
|
fci \- | Quantum Package >
|
|
.
|
|
.nr rst2man-indent-level 0
|
|
.
|
|
.de1 rstReportMargin
|
|
\\$1 \\n[an-margin]
|
|
level \\n[rst2man-indent-level]
|
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
-
|
|
\\n[rst2man-indent0]
|
|
\\n[rst2man-indent1]
|
|
\\n[rst2man-indent2]
|
|
..
|
|
.de1 INDENT
|
|
.\" .rstReportMargin pre:
|
|
. RS \\$1
|
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
|
. nr rst2man-indent-level +1
|
|
.\" .rstReportMargin post:
|
|
..
|
|
.de UNINDENT
|
|
. RE
|
|
.\" indent \\n[an-margin]
|
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
.nr rst2man-indent-level -1
|
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
|
..
|
|
.sp
|
|
Selected Full Configuration Interaction with stochastic selection and PT2 .
|
|
.INDENT 0.0
|
|
.INDENT 3.5
|
|
This program performs a CIPSI\-like selected CI using a stochastic scheme for both
|
|
.sp
|
|
the selection of the important Slater determinants and the computation of the PT2 correction.
|
|
.sp
|
|
This CIPSI\-like algorithm will be performed for the “n_states” lowest states of the variational space (see \fBdeterminants n_det_max\fP)
|
|
.sp
|
|
The fci program will stop when reaching at least one the two following conditions:
|
|
.INDENT 0.0
|
|
.IP \(bu 2
|
|
number of Slater determinant > “n_det_max” (see \fBdeterminants n_det_max\fP)
|
|
.IP \(bu 2
|
|
PT2 < “pt2_max” (see \fBperturbation pt2_max\fP)
|
|
.UNINDENT
|
|
.sp
|
|
The following other options can be of interest:
|
|
.sp
|
|
If “read_wf” = False, it starts with a ROHF\-like Slater determinant as a guess wave function.
|
|
.sp
|
|
If “read_wf” = True , it starts with the wave function(s) stored in the EZFIO folder as guess wave function(s).
|
|
.sp
|
|
(see \fBdeterminants read_wf\fP)
|
|
.sp
|
|
If “s2_eig” = True, it will systematically add all necessary Slater determinants in order
|
|
.sp
|
|
to have a pure spin wave function with an S^2 value corresponding to “expected_s2”.
|
|
.sp
|
|
(see \fBdeterminants s2_eig\fP and \fBdeterminants expected_s2\fP)
|
|
.sp
|
|
For excited states calculations, it is recommended to start with a \fBcis()\fP or \fBcisd()\fP guess wave functions
|
|
.sp
|
|
for the “n_states”, and to set “s2_eig” = True.
|
|
.UNINDENT
|
|
.UNINDENT
|
|
.sp
|
|
File: \fBfci/fci.irp.f\fP
|
|
.SH AUTHOR
|
|
A. Scemama, E. Giner
|
|
.SH COPYRIGHT
|
|
2018, A. Scemama, E. Giner
|
|
.\" Generated by docutils manpage writer.
|
|
.
|